2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium

C21H34NO3+ — CID 5749

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IUPAC2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKeyGFRUPHOKLBPHTQ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.48
Rot. Bonds8

About 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium

2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium (PubChem CID 5749) has the molecular formula C21H34NO3+ and a molecular weight of 348.51 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium
PubChem CID5749
Molecular FormulaC21H34NO3+
Molecular Weight348.51 g/mol
Exact Mass348.25
IUPAC Name2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKeyGFRUPHOKLBPHTQ-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Glycopyrrolate
CID 11693
Benactyzine
CID 9330
3-Quinuclidinyl benzilate
CID 23056
Glycopyrronium
CID 3494
Oxybutynin
CID 4634
Adiphenine
CID 2031
Oxybutynin Hydrochloride
CID 91505
Mepenzolate
CID 4057
Clidinium
CID 2784
Oxyphencyclimine
CID 4642
Oxyphenonium Bromide
CID 5748
Clidinium Bromide
CID 19004

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium?
The IUPAC name of 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium (CID 5749) is 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium.
What is the SMILES notation for 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium?
The canonical SMILES for 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium is CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium?
The InChIKey is GFRUPHOKLBPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1.
What are the key properties of 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium?
2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium has a molecular weight of 348.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium is sourced from PubChem (CID 5749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).